Compound Detail
CHEMBL112246
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Basic Information
| ChEMBL ID | CHEMBL112246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCTVYNAQYNTXBH-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
279.3
MW (Da)
2.12
ALogP
5
HBA
1
HBD
63.7
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 7.05 | 7.05 | 89.0 | 3 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 4.52 | 4.51 | 30000.0 | 2 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 4.39 | 4.195 | 41000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 89.0 | nM | 7.05 | In vitro inhibition of human Inducible nitric oxide synthase. | 15163211 |
| Nitric oxide synthase, inducible | IC50 | = | 89.0 | nM | 7.05 | Inhibition of iNOS | 18357974 |
| Nitric oxide synthase, inducible | IC50 | = | 90.0 | nM | 7.05 | Inhibition of human iNOS | 18849972 |
| Nitric oxide synthase 1 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of human nNOS | 18849972 |
| Nitric oxide synthase 1 | IC50 | = | 32000.0 | nM | 4.5 | In vitro inhibition of human neuronal nitric oxide synthase. | 15163211 |
| Nitric oxide synthase 3 | IC50 | = | 41000.0 | nM | 4.39 | In vitro inhibition of human endothelial nitric oxide synthase. | 15163211 |
| Nitric oxide synthase 3 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human eNOS | 18849972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15163211 | 10.1021/jm031035n | Nitric oxide synthase, inducible | 1 |
| 15163211 | 10.1021/jm031035n | Nitric oxide synthase 3 | 1 |
| 15163211 | 10.1021/jm031035n | Nitric oxide synthase 1 | 1 |
| 18357974 | 10.1021/jm701314u | Nitric oxide synthase, inducible | 1 |
| 18849972 | 10.1038/nchembio.115 | Nitric oxide synthase 1 | 1 |
| 18849972 | 10.1038/nchembio.115 | Nitric oxide synthase 3 | 1 |
| 18849972 | 10.1038/nchembio.115 | Nitric oxide synthase, inducible | 1 |
| 18849972 | 10.1038/nchembio.115 | Unchecked | 1 |
| 18849972 | 10.1038/nchembio.115 | Nitric oxide sythases; iNOS & nNOS | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine